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Oxford University Press (OUP), Bioinformatics, 20(26), p. 2647-2648

DOI: 10.1093/bioinformatics/btq476

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The Chemical Translation Service--a web-based tool to improve standardization of metabolomic reports

Journal article published in 2010 by Pradeep Kumar Haldiya, Gert Wohlgemuth, Egon Willighagen ORCID, Oliver Fiehn, Tobias Kind ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Summary: Metabolomic publications and databases use different database identifiers or even trivial names which disable queries across databases or between studies. The best way to annotate metabolites is by chemical structures, encoded by the International Chemical Identifier code (InChI) or InChIKey. We have implemented a web-based Chemical Translation Service that performs batch conversions of the most common compound identifiers, including CAS, CHEBI, compound formulas, Human Metabolome Database HMDB, InChI, InChIKey, IUPAC name, KEGG, LipidMaps, PubChem CID+SID, SMILES and chemical synonym names. Batch conversion downloads of 1410 CIDs are performed in 2.5 min. Structures are automatically displayed.